Firefly and PC GAMESS-related discussion club

 
Learn how to ask questions correctly  
 
 

 

Alex Granovsky
gran@classic.chem.msu.su

Sorry if instructions are not clear enough.

Actually, you need to pick up the initial input file,
then add the entire $RSTART group to the initial input file
and add the $STATPT IREST=2 $END command to the input file.
Note, these two are the only required modifications of
the input file! Then you run your updated input and this
will restart a job.


Kind regards,
Alex Granovsky




On Wed Mar 11 '15 10:47pm, Stepan wrote
---------------------------------------
>Dear Sirs,
>I would like to continue cluster calculation using $RSTART.
>After adding $STATPT IDUMP=2 I got a RESTART file, than I added
>a $STATPT IREST=2 $END in the end of RESTART file, and ran it.
>In other words, I have run the RESTART file with following structure  
> $RSTART
>.
>.
>.
> $END
> $STATPT IREST=2 $END

>After first run it did not like that I still have PUNCH file, I deleted
>PUNCH file and ran again, but firefly said that there is no $DATA group
>in the file, which is surprising because in manual said "Another method
>to restart a geometry optimization is to add the entire $RSTART group
>(and only this group)".
>
>Could you help me?